Information card for entry 4338117

Structure parameters

• Formula: C12 H10 N2 Se2
• Calculated formula: C12 H10 N2 Se2
• SMILES: [Se]1[Se]c2c1c(c(c(c2CC)C#N)C#N)CC
• Title of publication: 4,5-Dicyano-3,6-diethylbenzo-1,2-diselenete, a Highly Stable 1,2-Diselenete: Its Preparation, Structural Characterization, Calculated Molecular Orbitals, and Complexation with Tetrakis(triphenylphosphine)palladium.
• Authors of publication: Kimura, Takeshi; Nakahodo, Tsukasa; Fujihara, Hisashi; Suzuki, Eiichi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4411 - 4417
• a: 5.205 ± 0.003 Å
• b: 6.871 ± 0.004 Å
• c: 8.804 ± 0.005 Å
• α: 106.19 ± 0.007°
• β: 91.612 ± 0.006°
• γ: 103.098 ± 0.005°
• Cell volume: 293.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No